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Density-functional Calculation of Structural Properties in Ionic and Semiconductor Crystals

Schmalzl, Karin, Deinzer, Gernot , Malorny, Michael and Strauch, Dieter (2005) Density-functional Calculation of Structural Properties in Ionic and Semiconductor Crystals. In: High Performance Computing in Science and Engineering, Munich 2004. ISBN 978-3-540-44326-1 (Print) 978-3-540-26657-0 (Online).

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We compare the results of different ab-initio density-functional methods (Wien97, VASP, ABINIT, PWscf) and approximations for the electronic, structural, and dynamical properties of a variety of single crystals, namely the ionic conductors CaF2, BaF2, ZrO2, and LaF3, and the semiconductors CdS and CdSe. In particular, we have ported the PWscf code to the Hitachi computer. These results are basic ...


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Item type:Book section
Institutions:Physics > Institute of Theroretical Physics > Alumni or Retired Professors > Group Dieter Strauch
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Dewey Decimal Classification:500 Science > 530 Physics
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Item ID:29400
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